(4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one

C99H97F10N29O11 — CID 161373966

IUPAC(4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
SMILESCc1nn2ccc3nc2c1C(=O)NCCCCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NC[C@H](C)Oc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NOC(F)(F)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NOCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C21H22F2N6O.C21H22FN5O2.C19H16F4N6O3.C19H18F2N6O3.C19H19FN6O2/c1-12-19-20-26-18(5-7-29(20)27-12)28-11-14(23)9-17(28)15-8-13(22)10-25-16(15)4-2-3-6-24-21(19)30;1-12-11-23-21(28)19-13(2)25-27-9-7-18(24-20(19)27)26-8-3-4-16(26)15-10-14(22)5-6-17(15)29-12;1-9-15-16-25-14(2-3-29(16)26-9)28-7-11(21)5-13(28)12-4-10(20)6-24-18(12)31-8-19(22,23)32-27-17(15)30;1-10-16-17-23-15(2-3-27(17)24-10)26-9-12(21)7-14(26)13-6-11(20)8-22-19(13)29-4-5-30-25-18(16)28;1-11-16-17-23-15(4-7-26(17)24-11)25-6-2-3-14(25)13-9-12(20)10-22-19(13)28-8-5-21-18(16)27/h5,7-8,10,14,17H,2-4,6,9,11H2,1H3,(H,24,30);5-7,9-10,12,16H,3-4,8,11H2,1-2H3,(H,23,28);2-4,6,11,13H,5,7-8H2,1H3,(H,27,30);2-3,6,8,12,14H,4-5,7,9H2,1H3,(H,25,28);4,7,9-10,14H,2-3,5-6,8H2,1H3,(H,21,27)/t14-,17+;12-,16+;11-,13+;12-,14+;14-/m00001/s1
InChIKeyVQVIVWKTSBMVAG-TWSRLFLESA-N
MW2059.04 g/mol
LogP12.41
Rot. Bonds

About (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one

(4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one (PubChem CID 161373966) has the molecular formula C99H97F10N29O11 and a molecular weight of 2059.04 g/mol. Its IUPAC name is (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one.

Molecular Properties

Compound Name(4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
PubChem CID161373966
Molecular FormulaC99H97F10N29O11
Molecular Weight2059.04 g/mol
Exact Mass2057.78
IUPAC Name(4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
SMILESCc1nn2ccc3nc2c1C(=O)NCCCCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NC[C@H](C)Oc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NOC(F)(F)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NOCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31
InChIInChI=1S/C21H22F2N6O.C21H22FN5O2.C19H16F4N6O3.C19H18F2N6O3.C19H19FN6O2/c1-12-19-20-26-18(5-7-29(20)27-12)28-11-14(23)9-17(28)15-8-13(22)10-25-16(15)4-2-3-6-24-21(19)30;1-12-11-23-21(28)19-13(2)25-27-9-7-18(24-20(19)27)26-8-3-4-16(26)15-10-14(22)5-6-17(15)29-12;1-9-15-16-25-14(2-3-29(16)26-9)28-7-11(21)5-13(28)12-4-10(20)6-24-18(12)31-8-19(22,23)32-27-17(15)30;1-10-16-17-23-15(2-3-27(17)24-10)26-9-12(21)7-14(26)13-6-11(20)8-22-19(13)29-4-5-30-25-18(16)28;1-11-16-17-23-15(4-7-26(17)24-11)25-6-2-3-14(25)13-9-12(20)10-22-19(13)28-8-5-21-18(16)27/h5,7-8,10,14,17H,2-4,6,9,11H2,1H3,(H,24,30);5-7,9-10,12,16H,3-4,8,11H2,1-2H3,(H,23,28);2-4,6,11,13H,5,7-8H2,1H3,(H,27,30);2-3,6,8,12,14H,4-5,7,9H2,1H3,(H,25,28);4,7,9-10,14H,2-3,5-6,8H2,1H3,(H,21,27)/t14-,17+;12-,16+;11-,13+;12-,14+;14-/m00001/s1
InChIKeyVQVIVWKTSBMVAG-TWSRLFLESA-N
XLogP12.41
TPSA419.59 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002059.04
LogP ≤ 512.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one with MolForge

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Related Compounds

N-(6-methoxypyridin-2-yl)-2-methyl-7-[[6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyridin-2-yl]-morpholin-4-ylmethyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123944852
6-(3-fluoropyrrolidin-1-yl)-N-(6-morpholin-4-yl-2-pyridinyl)-8-[[6-[[5-[2-(trifluoromethyl)phenyl]-1-[[6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidin-1-ium-3-carbonyl]amino]-2-pyridinyl]oxymethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 124017564
6-[(1R)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-[1-[3-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[5-oxo-3-(2,2,2-trifluoroethoxy)-1,6-naphthyridin-6-yl]propyl]pyrazol-4-yl]-1,6-naphthyridin-5-one
CID 129157542
6-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-b]pyridine;1-(oxan-4-yl)-6-[(2-propan-2-yloxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137072526
(3R,12S)-6-fluoro-12-(fluoromethyl)-19-[[[(3R,11R)-6-fluoro-3-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-11-yl]methyl-methylamino]methyl]-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137291197
(14S,19R)-16-acetyl-9-fluoro-27-[(14S,19R)-9-fluoro-21-oxo-3-oxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-17-yl]-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
CID 155449384
(5R)-8-fluoro-25-[[(5R,13S)-8-fluoro-5-methyl-16-oxo-12-oxa-4,15,19,20,22-pentazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-13-yl]methyl]-14-(hydroxymethyl)-5-methyl-12-oxa-4,15,17,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-16-one
CID 156082025
(3R,13R)-8-fluoro-13-[[(3S,14R)-8-fluoro-3-(fluoromethyl)-14-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-24-yl]methyl]-3-methyl-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-17-one
CID 156082079
(3R,13R)-8-fluoro-13-[[(3S,14R)-8-fluoro-3-(fluoromethyl)-14-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-24-yl]methyl]-25-[[(3R,13S)-8-fluoro-3-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-13-yl]methyl]-3-methyl-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-17-one
CID 156082104
(3S)-N-[2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrimido[1,2-b]indazol-10-yl]-3-[[(5R)-8-fluoro-5,14,14-trimethyl-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-25-yl]oxy]pyrrolidine-1-carboxamide
CID 156082161
(3R)-8-fluoro-24-[[(5R,13S)-8-fluoro-5-methyl-16-oxo-12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaen-13-yl]methyl]-3-methylspiro[12-oxa-4,10,15,19,20,22-hexazapentacyclo[18.3.1.04,23.06,11.017,21]tetracosa-1(24),6(11),7,9,17(21),18,22-heptaene-14,1'-cyclopropane]-16-one
CID 156082174
(3S)-N-[2-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrimido[1,2-b]indazol-10-yl]-3-[[(5R)-8-fluoro-5,14,14-trimethyl-17-oxo-12-oxa-4,10,16,20,21,23-hexazapentacyclo[19.3.1.04,24.06,11.018,22]pentacosa-1(25),6(11),7,9,18(22),19,23-heptaen-25-yl]oxy]pyrrolidine-1-carboxamide
CID 156082175

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The IUPAC name of (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one (CID 161373966) is (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one.
What is the SMILES notation for (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The canonical SMILES for (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one is Cc1nn2ccc3nc2c1C(=O)NCCCCc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NCCOc1ncc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NC[C@H](C)Oc1ccc(F)cc1[C@H]1CCCN31.Cc1nn2ccc3nc2c1C(=O)NOC(F)(F)COc1ncc(F)cc1[C@H]1C[C@H](F)CN31.Cc1nn2ccc3nc2c1C(=O)NOCCOc1ncc(F)cc1[C@H]1C[C@H](F)CN31.
What is the InChIKey of (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The InChIKey is VQVIVWKTSBMVAG-TWSRLFLESA-N. The full InChI is InChI=1S/C21H22F2N6O.C21H22FN5O2.C19H16F4N6O3.C19H18F2N6O3.C19H19FN6O2/c1-12-19-20-26-18(5-7-29(20)27-12)28-11-14(23)9-17(28)15-8-13(22)10-25-16(15)4-2-3-6-24-21(19)30;1-12-11-23-21(28)19-13(2)25-27-9-7-18(24-20(19)27)26-8-3-4-16(26)15-10-14(22)5-6-17(15)29-12;1-9-15-16-25-14(2-3-29(16)26-9)28-7-11(21)5-13(28)12-4-10(20)6-24-18(12)31-8-19(22,23)32-27-17(15)30;1-10-16-17-23-15(2-3-27(17)24-10)26-9-12(21)7-14(26)13-6-11(20)8-22-19(13)29-4-5-30-25-18(16)28;1-11-16-17-23-15(4-7-26(17)24-11)25-6-2-3-14(25)13-9-12(20)10-22-19(13)28-8-5-21-18(16)27/h5,7-8,10,14,17H,2-4,6,9,11H2,1H3,(H,24,30);5-7,9-10,12,16H,3-4,8,11H2,1-2H3,(H,23,28);2-4,6,11,13H,5,7-8H2,1H3,(H,27,30);2-3,6,8,12,14H,4-5,7,9H2,1H3,(H,25,28);4,7,9-10,14H,2-3,5-6,8H2,1H3,(H,21,27)/t14-,17+;12-,16+;11-,13+;12-,14+;14-/m00001/s1.
What are the key properties of (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
(4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one has a molecular weight of 2059.04 g/mol, XLogP of 12.41, 0 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,9-difluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(4S,6R)-4,9-difluoro-20-methyl-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one;(6R,14S)-9-fluoro-14,19-dimethyl-13-oxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(6R)-9-fluoro-19-methyl-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;(4S,6R)-4,9,15,15-tetrafluoro-20-methyl-13,16-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one is sourced from PubChem (CID 161373966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).